REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3b5n_1_L DATA FIRST_RESID 588 DATA SEQUENCE SEMELEIDRN LDQIQQVSNR LKKMALTTGK ELDSQQKRLN NIEESTDDLD DATA SEQUENCE INLHMNTNRL AG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 588 S HA 0.000 nan 4.470 nan 0.000 0.327 588 S C 0.000 174.600 174.600 0.000 0.000 1.055 588 S CA 0.000 58.200 58.200 0.000 0.000 1.107 588 S CB 0.000 63.200 63.200 0.000 0.000 0.593 589 E N 0.974 121.174 120.200 0.000 0.000 2.265 589 E HA 0.001 4.352 4.350 0.003 0.000 0.196 589 E C 1.647 178.247 176.600 0.000 0.000 0.996 589 E CA 1.287 57.687 56.400 0.000 0.000 0.832 589 E CB -0.122 29.578 29.700 0.000 0.000 0.756 589 E HN 0.558 nan 8.360 nan 0.000 0.491 590 M N -0.522 119.078 119.600 0.000 0.000 2.077 590 M HA -0.159 4.323 4.480 0.003 0.000 0.261 590 M C 2.271 178.571 176.300 0.000 0.000 1.070 590 M CA 1.484 56.784 55.300 0.000 0.000 1.125 590 M CB -0.383 32.217 32.600 0.000 0.000 1.339 590 M HN 0.079 nan 8.290 nan 0.000 0.409 591 E N 0.958 121.158 120.200 0.000 0.000 2.130 591 E HA -0.212 4.140 4.350 0.003 0.000 0.196 591 E C 1.975 178.575 176.600 0.000 0.000 0.998 591 E CA 1.211 57.611 56.400 0.000 0.000 0.806 591 E CB -0.094 29.606 29.700 0.000 0.000 0.738 591 E HN 0.453 nan 8.360 nan 0.000 0.459 592 L N 0.402 121.625 121.223 0.000 0.000 2.017 592 L HA -0.185 4.156 4.340 0.003 0.000 0.208 592 L C 2.714 179.584 176.870 0.000 0.000 1.073 592 L CA 1.442 56.282 54.840 0.000 0.000 0.745 592 L CB -0.434 41.625 42.059 0.000 0.000 0.894 592 L HN 0.232 nan 8.230 nan 0.000 0.432 593 E N 0.698 120.898 120.200 0.000 0.000 2.106 593 E HA -0.217 4.135 4.350 0.003 0.000 0.192 593 E C 2.341 178.941 176.600 0.000 0.000 0.984 593 E CA 1.005 57.405 56.400 0.000 0.000 0.806 593 E CB 0.001 29.701 29.700 0.000 0.000 0.750 593 E HN 0.448 nan 8.360 nan 0.000 0.458 594 I N 1.618 122.188 120.570 0.000 0.000 2.194 594 I HA -0.313 3.859 4.170 0.003 0.000 0.246 594 I C 2.120 178.237 176.117 0.000 0.000 1.093 594 I CA 1.337 62.637 61.300 0.000 0.000 1.355 594 I CB -0.234 37.766 38.000 0.000 0.000 1.046 594 I HN 0.136 nan 8.210 nan 0.000 0.413 595 D N 0.463 120.863 120.400 0.000 0.000 2.097 595 D HA -0.145 4.497 4.640 0.003 0.000 0.195 595 D C 2.348 178.648 176.300 0.000 0.000 0.989 595 D CA 1.160 55.160 54.000 0.000 0.000 0.827 595 D CB -0.190 40.610 40.800 0.000 0.000 0.966 595 D HN 0.305 nan 8.370 nan 0.000 0.456 596 R N 0.589 121.089 120.500 0.000 0.000 2.091 596 R HA -0.115 4.227 4.340 0.003 0.000 0.238 596 R C 1.984 178.284 176.300 0.000 0.000 1.136 596 R CA 0.954 57.054 56.100 0.000 0.000 0.959 596 R CB -0.217 30.083 30.300 0.000 0.000 0.856 596 R HN 0.173 nan 8.270 nan 0.000 0.437 597 N N 0.881 119.581 118.700 0.000 0.000 2.084 597 N HA -0.127 4.615 4.740 0.003 0.000 0.190 597 N C 1.916 177.426 175.510 0.000 0.000 1.030 597 N CA 1.076 54.126 53.050 0.000 0.000 0.849 597 N CB -0.339 38.148 38.487 0.000 0.000 1.012 597 N HN 0.181 nan 8.380 nan 0.000 0.423 598 L N 0.972 122.195 121.223 0.000 0.000 2.079 598 L HA -0.177 4.164 4.340 0.003 0.000 0.210 598 L C 1.634 178.504 176.870 0.000 0.000 1.081 598 L CA 1.112 55.952 54.840 0.000 0.000 0.752 598 L CB -0.381 41.678 42.059 0.000 0.000 0.896 598 L HN 0.108 nan 8.230 nan 0.000 0.433 599 D N -0.565 119.835 120.400 0.000 0.000 2.117 599 D HA -0.177 4.465 4.640 0.003 0.000 0.197 599 D C 2.351 178.651 176.300 0.000 0.000 0.987 599 D CA 1.014 55.014 54.000 0.000 0.000 0.829 599 D CB -0.062 40.738 40.800 0.000 0.000 0.961 599 D HN 0.306 nan 8.370 nan 0.000 0.460 600 Q N 0.322 120.122 119.800 0.000 0.000 2.046 600 Q HA -0.044 4.297 4.340 0.003 0.000 0.200 600 Q C 2.649 178.649 176.000 0.000 0.000 0.975 600 Q CA 0.483 56.286 55.803 0.000 0.000 0.836 600 Q CB -0.324 28.415 28.738 0.000 0.000 0.896 600 Q HN 0.411 nan 8.270 nan 0.000 0.428 601 I N 0.884 121.454 120.570 0.000 0.000 2.264 601 I HA -0.329 3.842 4.170 0.003 0.000 0.248 601 I C 2.605 178.722 176.117 0.000 0.000 1.111 601 I CA 1.306 62.606 61.300 0.000 0.000 1.382 601 I CB -0.201 37.799 38.000 0.000 0.000 1.060 601 I HN 0.208 nan 8.210 nan 0.000 0.418 602 Q N 0.936 120.736 119.800 0.000 0.000 2.050 602 Q HA -0.258 4.084 4.340 0.003 0.000 0.202 602 Q C 2.142 178.142 176.000 0.000 0.000 0.980 602 Q CA 1.810 57.613 55.803 0.000 0.000 0.840 602 Q CB -0.150 28.589 28.738 0.000 0.000 0.898 602 Q HN 0.482 nan 8.270 nan 0.000 0.424 603 Q N -0.941 118.859 119.800 0.000 0.000 2.030 603 Q HA -0.160 4.181 4.340 0.003 0.000 0.204 603 Q C 2.139 178.140 176.000 0.000 0.000 0.986 603 Q CA 1.968 57.771 55.803 0.000 0.000 0.843 603 Q CB -0.136 28.602 28.738 0.000 0.000 0.904 603 Q HN 0.291 nan 8.270 nan 0.000 0.420 604 V N 0.196 120.110 119.914 0.000 0.000 2.358 604 V HA -0.255 3.866 4.120 0.003 0.000 0.246 604 V C 2.345 178.439 176.094 0.000 0.000 1.047 604 V CA 1.786 64.086 62.300 0.000 0.000 1.035 604 V CB -0.697 31.127 31.823 0.000 0.000 0.658 604 V HN 0.378 nan 8.190 nan 0.000 0.452 605 S N 0.710 116.410 115.700 0.000 0.000 2.365 605 S HA -0.288 4.184 4.470 0.003 0.000 0.225 605 S C 1.941 176.541 174.600 0.000 0.000 1.039 605 S CA 2.218 60.419 58.200 0.000 0.000 1.033 605 S CB -0.520 62.680 63.200 0.000 0.000 0.887 605 S HN 0.664 nan 8.310 nan 0.000 0.447 606 N N 1.187 119.887 118.700 0.000 0.000 2.104 606 N HA -0.051 4.690 4.740 0.003 0.000 0.190 606 N C 1.882 177.392 175.510 0.000 0.000 1.024 606 N CA 1.209 54.259 53.050 0.000 0.000 0.853 606 N CB -0.453 38.034 38.487 0.000 0.000 1.008 606 N HN 0.505 nan 8.380 nan 0.000 0.424 607 R N 0.337 120.837 120.500 0.000 0.000 2.090 607 R HA 0.087 4.429 4.340 0.003 0.000 0.228 607 R C 2.219 178.519 176.300 0.000 0.000 1.110 607 R CA 0.523 56.623 56.100 0.000 0.000 0.973 607 R CB -0.315 29.986 30.300 0.000 0.000 0.869 607 R HN 0.237 nan 8.270 nan 0.000 0.440 608 L N 0.823 122.046 121.223 0.000 0.000 2.083 608 L HA -0.188 4.154 4.340 0.003 0.000 0.209 608 L C 2.652 179.522 176.870 0.000 0.000 1.083 608 L CA 1.377 56.217 54.840 0.000 0.000 0.752 608 L CB -0.425 41.635 42.059 0.000 0.000 0.899 608 L HN 0.177 nan 8.230 nan 0.000 0.433 609 K N 0.702 121.102 120.400 0.000 0.000 2.026 609 K HA -0.198 4.124 4.320 0.003 0.000 0.208 609 K C 2.157 178.757 176.600 0.000 0.000 1.048 609 K CA 1.409 57.696 56.287 0.000 0.000 0.929 609 K CB 0.084 32.584 32.500 0.000 0.000 0.713 609 K HN 0.176 nan 8.250 nan 0.000 0.439 610 K N 0.127 120.527 120.400 0.000 0.000 2.057 610 K HA -0.116 4.205 4.320 0.003 0.000 0.207 610 K C 2.206 178.806 176.600 0.000 0.000 1.049 610 K CA 1.857 58.144 56.287 0.000 0.000 0.931 610 K CB -0.107 32.394 32.500 0.000 0.000 0.714 610 K HN 0.180 nan 8.250 nan 0.000 0.440 611 M N 0.256 119.857 119.600 0.000 0.000 2.117 611 M HA -0.173 4.309 4.480 0.003 0.000 0.262 611 M C 2.379 178.679 176.300 0.000 0.000 1.065 611 M CA 1.672 56.972 55.300 0.000 0.000 1.114 611 M CB -0.306 32.294 32.600 0.000 0.000 1.361 611 M HN 0.211 nan 8.290 nan 0.000 0.408 612 A N 0.336 123.156 122.820 0.000 0.000 1.902 612 A HA -0.140 4.181 4.320 0.003 0.000 0.217 612 A C 2.113 179.697 177.584 0.000 0.000 1.181 612 A CA 1.493 53.531 52.037 0.000 0.000 0.623 612 A CB -0.942 18.058 19.000 0.000 0.000 0.818 612 A HN 0.454 nan 8.150 nan 0.000 0.443 613 L N -1.001 120.223 121.223 0.000 0.000 2.056 613 L HA -0.137 4.205 4.340 0.003 0.000 0.207 613 L C 2.798 179.668 176.870 0.000 0.000 1.078 613 L CA 1.710 56.550 54.840 0.000 0.000 0.749 613 L CB -0.742 41.317 42.059 0.000 0.000 0.901 613 L HN 0.339 nan 8.230 nan 0.000 0.433 614 T N -1.256 113.299 114.554 0.000 0.000 2.746 614 T HA -0.167 4.184 4.350 0.003 0.000 0.267 614 T C 1.883 176.584 174.700 0.000 0.000 1.039 614 T CA 1.843 63.943 62.100 0.000 0.000 1.142 614 T CB -0.228 68.641 68.868 0.000 0.000 0.866 614 T HN 0.342 nan 8.240 nan 0.000 0.444 615 T N 1.191 115.745 114.554 0.000 0.000 2.684 615 T HA -0.066 4.286 4.350 0.003 0.000 0.267 615 T C 2.256 176.956 174.700 0.000 0.000 1.036 615 T CA 1.365 63.465 62.100 0.000 0.000 1.148 615 T CB -0.913 67.955 68.868 0.000 0.000 0.863 615 T HN 0.513 nan 8.240 nan 0.000 0.436 616 G N 1.325 110.125 108.800 0.000 0.000 2.446 616 G HA2 -0.273 3.689 3.960 0.003 0.000 0.217 616 G HA3 -0.273 3.689 3.960 0.003 0.000 0.217 616 G C 1.509 176.410 174.900 0.000 0.000 1.168 616 G CA 1.189 46.289 45.100 0.000 0.000 0.771 616 G HN 0.470 nan 8.290 nan 0.000 0.551 617 K N 0.164 120.564 120.400 0.000 0.000 2.057 617 K HA -0.101 4.221 4.320 0.003 0.000 0.206 617 K C 2.381 178.982 176.600 0.001 0.000 1.050 617 K CA 1.550 57.837 56.287 0.000 0.000 0.935 617 K CB -0.099 32.401 32.500 0.000 0.000 0.715 617 K HN 0.284 nan 8.250 nan 0.000 0.439 618 E N 0.890 121.091 120.200 0.001 0.000 2.072 618 E HA -0.137 4.214 4.350 0.003 0.000 0.191 618 E C 1.855 178.456 176.600 0.001 0.000 0.985 618 E CA 1.187 57.587 56.400 0.001 0.000 0.801 618 E CB -0.171 29.530 29.700 0.001 0.000 0.750 618 E HN 0.331 nan 8.360 nan 0.000 0.452 619 L N 0.569 121.792 121.223 0.001 0.000 2.046 619 L HA -0.188 4.153 4.340 0.003 0.000 0.208 619 L C 2.020 178.891 176.870 0.001 0.000 1.077 619 L CA 1.408 56.248 54.840 0.001 0.000 0.747 619 L CB -0.507 41.552 42.059 0.001 0.000 0.896 619 L HN 0.153 nan 8.230 nan 0.000 0.432 620 D N -0.312 120.088 120.400 0.001 0.000 2.104 620 D HA -0.160 4.482 4.640 0.003 0.000 0.194 620 D C 2.411 178.712 176.300 0.001 0.000 0.994 620 D CA 1.519 55.520 54.000 0.001 0.000 0.830 620 D CB -0.114 40.686 40.800 0.001 0.000 0.959 620 D HN 0.135 nan 8.370 nan 0.000 0.452 621 S N 0.404 116.104 115.700 0.001 0.000 2.368 621 S HA -0.138 4.334 4.470 0.003 0.000 0.224 621 S C 1.927 176.527 174.600 0.001 0.000 1.029 621 S CA 0.836 59.037 58.200 0.001 0.000 0.988 621 S CB -0.138 63.062 63.200 0.001 0.000 0.838 621 S HN 0.351 nan 8.310 nan 0.000 0.462 622 Q N 0.397 120.198 119.800 0.001 0.000 2.167 622 Q HA -0.146 4.196 4.340 0.003 0.000 0.202 622 Q C 2.290 178.291 176.000 0.001 0.000 0.970 622 Q CA 1.063 56.866 55.803 0.001 0.000 0.855 622 Q CB -0.190 28.549 28.738 0.001 0.000 0.911 622 Q HN 0.392 nan 8.270 nan 0.000 0.438 623 Q N 1.377 121.178 119.800 0.001 0.000 2.096 623 Q HA -0.163 4.179 4.340 0.003 0.000 0.204 623 Q C 1.625 177.626 176.000 0.001 0.000 0.982 623 Q CA 1.657 57.460 55.803 0.001 0.000 0.850 623 Q CB 0.118 28.857 28.738 0.001 0.000 0.901 623 Q HN 0.185 nan 8.270 nan 0.000 0.422 624 K N -0.575 119.825 120.400 0.001 0.000 2.057 624 K HA -0.111 4.211 4.320 0.003 0.000 0.207 624 K C 2.223 178.823 176.600 0.001 0.000 1.049 624 K CA 1.365 57.653 56.287 0.001 0.000 0.931 624 K CB -0.096 32.405 32.500 0.001 0.000 0.714 624 K HN 0.128 nan 8.250 nan 0.000 0.440 625 R N 0.682 121.182 120.500 0.001 0.000 2.081 625 R HA -0.075 4.266 4.340 0.003 0.000 0.235 625 R C 2.318 178.620 176.300 0.002 0.000 1.131 625 R CA 1.159 57.260 56.100 0.002 0.000 0.960 625 R CB -0.331 29.970 30.300 0.002 0.000 0.856 625 R HN 0.147 nan 8.270 nan 0.000 0.436 626 L N 0.541 121.765 121.223 0.002 0.000 2.093 626 L HA -0.161 4.181 4.340 0.003 0.000 0.208 626 L C 2.377 179.248 176.870 0.002 0.000 1.085 626 L CA 1.062 55.903 54.840 0.002 0.000 0.755 626 L CB -0.590 41.470 42.059 0.002 0.000 0.904 626 L HN 0.362 nan 8.230 nan 0.000 0.435 627 N N 0.341 119.043 118.700 0.002 0.000 2.069 627 N HA -0.218 4.523 4.740 0.003 0.000 0.191 627 N C 1.578 177.089 175.510 0.002 0.000 1.031 627 N CA 1.514 54.566 53.050 0.002 0.000 0.852 627 N CB 0.072 38.560 38.487 0.002 0.000 1.018 627 N HN 0.335 nan 8.380 nan 0.000 0.423 628 N N 1.108 119.809 118.700 0.002 0.000 2.188 628 N HA -0.072 4.670 4.740 0.003 0.000 0.184 628 N C 1.883 177.396 175.510 0.003 0.000 1.018 628 N CA 0.581 53.632 53.050 0.003 0.000 0.858 628 N CB -0.331 38.158 38.487 0.002 0.000 0.989 628 N HN 0.367 nan 8.380 nan 0.000 0.426 629 I N 1.226 121.798 120.570 0.003 0.000 2.163 629 I HA -0.254 3.917 4.170 0.003 0.000 0.243 629 I C 2.429 178.549 176.117 0.005 0.000 1.085 629 I CA 1.192 62.494 61.300 0.004 0.000 1.347 629 I CB -0.151 37.852 38.000 0.004 0.000 1.044 629 I HN 0.216 nan 8.210 nan 0.000 0.408 630 E N 0.780 120.982 120.200 0.005 0.000 2.077 630 E HA -0.299 4.053 4.350 0.003 0.000 0.193 630 E C 2.120 178.724 176.600 0.006 0.000 0.989 630 E CA 1.403 57.806 56.400 0.005 0.000 0.800 630 E CB -0.015 29.687 29.700 0.004 0.000 0.746 630 E HN 0.433 nan 8.360 nan 0.000 0.452 631 E N -0.139 120.064 120.200 0.005 0.000 2.077 631 E HA -0.181 4.170 4.350 0.003 0.000 0.193 631 E C 2.045 178.649 176.600 0.007 0.000 0.989 631 E CA 1.469 57.872 56.400 0.005 0.000 0.800 631 E CB -0.002 29.700 29.700 0.004 0.000 0.746 631 E HN 0.118 nan 8.360 nan 0.000 0.452 632 S N -0.100 115.604 115.700 0.007 0.000 2.368 632 S HA -0.135 4.337 4.470 0.003 0.000 0.225 632 S C 2.010 176.616 174.600 0.010 0.000 1.030 632 S CA 1.553 59.758 58.200 0.008 0.000 0.999 632 S CB -0.388 62.816 63.200 0.006 0.000 0.844 632 S HN 0.372 nan 8.310 nan 0.000 0.459 633 T N 2.190 116.751 114.554 0.011 0.000 2.746 633 T HA -0.112 4.239 4.350 0.003 0.000 0.267 633 T C 1.387 176.099 174.700 0.020 0.000 1.039 633 T CA 1.418 63.526 62.100 0.014 0.000 1.142 633 T CB -0.484 68.392 68.868 0.013 0.000 0.866 633 T HN 0.309 nan 8.240 nan 0.000 0.444 634 D N 1.142 121.552 120.400 0.016 0.000 2.117 634 D HA -0.080 4.562 4.640 0.003 0.000 0.197 634 D C 1.980 178.292 176.300 0.020 0.000 0.987 634 D CA 0.947 54.956 54.000 0.016 0.000 0.829 634 D CB -0.390 40.416 40.800 0.009 0.000 0.961 634 D HN 0.304 nan 8.370 nan 0.000 0.460 635 D N 0.205 120.615 120.400 0.017 0.000 2.117 635 D HA -0.076 4.566 4.640 0.003 0.000 0.197 635 D C 2.370 178.684 176.300 0.024 0.000 0.987 635 D CA 0.365 54.375 54.000 0.017 0.000 0.829 635 D CB -0.307 40.501 40.800 0.012 0.000 0.961 635 D HN 0.225 nan 8.370 nan 0.000 0.460 636 L N 0.724 121.960 121.223 0.023 0.000 2.046 636 L HA -0.150 4.192 4.340 0.003 0.000 0.208 636 L C 2.245 179.139 176.870 0.041 0.000 1.077 636 L CA 1.143 55.998 54.840 0.024 0.000 0.747 636 L CB -0.341 41.728 42.059 0.017 0.000 0.896 636 L HN 0.030 nan 8.230 nan 0.000 0.432 637 D N 0.482 120.917 120.400 0.058 0.000 2.144 637 D HA -0.184 4.457 4.640 0.003 0.000 0.200 637 D C 2.216 178.618 176.300 0.169 0.000 0.978 637 D CA 1.091 55.159 54.000 0.114 0.000 0.833 637 D CB 0.255 41.121 40.800 0.110 0.000 0.961 637 D HN 0.168 nan 8.370 nan 0.000 0.470 638 I N 1.340 121.967 120.570 0.095 0.000 2.252 638 I HA -0.217 3.955 4.170 0.003 0.000 0.245 638 I C 2.329 178.497 176.117 0.085 0.000 1.102 638 I CA 0.772 62.120 61.300 0.080 0.000 1.385 638 I CB -1.251 36.770 38.000 0.035 0.000 1.064 638 I HN 0.108 nan 8.210 nan 0.000 0.414 639 N N 1.504 120.239 118.700 0.057 0.000 2.084 639 N HA -0.159 4.583 4.740 0.003 0.000 0.190 639 N C 1.992 177.524 175.510 0.037 0.000 1.030 639 N CA 1.365 54.438 53.050 0.039 0.000 0.849 639 N CB -0.256 38.245 38.487 0.023 0.000 1.012 639 N HN 0.280 nan 8.380 nan 0.000 0.423 640 L N 0.025 121.266 121.223 0.031 0.000 2.017 640 L HA -0.178 4.163 4.340 0.003 0.000 0.208 640 L C 2.460 179.305 176.870 -0.041 0.000 1.073 640 L CA 1.069 55.896 54.840 -0.021 0.000 0.745 640 L CB -0.588 41.437 42.059 -0.057 0.000 0.894 640 L HN 0.350 nan 8.230 nan 0.000 0.432 641 H N -0.948 118.122 119.070 -0.000 0.000 2.353 641 H HA -0.183 4.373 4.556 -0.000 0.000 0.300 641 H C 2.262 177.590 175.328 -0.000 0.000 1.090 641 H CA 1.697 57.745 56.048 -0.000 0.000 1.327 641 H CB -0.006 29.756 29.762 -0.000 0.000 1.383 641 H HN 0.274 nan 8.280 nan 0.000 0.508 642 M N 1.176 120.848 119.600 0.119 0.000 2.065 642 M HA -0.181 4.300 4.480 0.003 0.000 0.259 642 M C 1.493 177.815 176.300 0.036 0.000 1.069 642 M CA 1.517 56.855 55.300 0.064 0.000 1.110 642 M CB -0.513 32.115 32.600 0.045 0.000 1.328 642 M HN 0.138 nan 8.290 nan 0.000 0.405 643 N N -0.078 118.634 118.700 0.021 0.000 2.289 643 N HA -0.098 4.644 4.740 0.003 0.000 0.184 643 N C 1.564 177.072 175.510 -0.004 0.000 1.016 643 N CA 1.866 54.918 53.050 0.004 0.000 0.872 643 N CB -0.457 38.028 38.487 -0.004 0.000 0.973 643 N HN 0.448 nan 8.380 nan 0.000 0.433 644 T N 1.222 115.769 114.554 -0.013 0.000 2.812 644 T HA -0.018 4.334 4.350 0.003 0.000 0.264 644 T C 1.607 176.310 174.700 0.005 0.000 1.042 644 T CA 0.729 62.815 62.100 -0.023 0.000 1.140 644 T CB -0.087 68.739 68.868 -0.070 0.000 0.870 644 T HN 0.223 nan 8.240 nan 0.000 0.445 645 N N 1.255 119.972 118.700 0.028 0.000 2.120 645 N HA -0.017 4.724 4.740 0.003 0.000 0.188 645 N C 2.016 177.537 175.510 0.017 0.000 1.024 645 N CA 0.948 54.017 53.050 0.031 0.000 0.852 645 N CB -0.216 38.296 38.487 0.042 0.000 1.003 645 N HN 0.379 nan 8.380 nan 0.000 0.424 646 R N 0.469 120.978 120.500 0.014 0.000 2.120 646 R HA 0.017 4.359 4.340 0.003 0.000 0.234 646 R C 1.605 177.908 176.300 0.005 0.000 1.123 646 R CA 0.589 56.694 56.100 0.009 0.000 0.975 646 R CB -0.380 29.924 30.300 0.008 0.000 0.866 646 R HN 0.234 nan 8.270 nan 0.000 0.446 647 L N 0.934 122.158 121.223 0.002 0.000 2.711 647 L HA -0.023 4.319 4.340 0.003 0.000 0.242 647 L C 2.198 179.068 176.870 0.001 0.000 1.153 647 L CA -0.219 54.621 54.840 -0.001 0.000 0.898 647 L CB -0.521 41.534 42.059 -0.006 0.000 1.044 647 L HN 0.199 nan 8.230 nan 0.000 0.437 648 A N 0.626 123.449 122.820 0.004 0.000 1.849 648 A HA -0.099 4.222 4.320 0.003 0.000 0.216 648 A C 1.612 179.197 177.584 0.003 0.000 1.225 648 A CA 1.674 53.714 52.037 0.005 0.000 0.653 648 A CB -1.217 17.787 19.000 0.007 0.000 0.844 648 A HN 0.401 nan 8.150 nan 0.000 0.453 649 G N 0.000 108.802 108.800 0.003 0.000 0.000 649 G HA2 0.000 3.962 3.960 0.003 0.000 0.000 649 G HA3 0.000 3.962 3.960 0.003 0.000 0.000 649 G CA 0.000 45.101 45.100 0.002 0.000 0.000 649 G HN 0.000 nan 8.290 nan 0.000 0.000